Dear Bhamu, It seems to me from the error messages that you might not place the scripts volumeOrtho and cellShapeOrtho into the case directory. I see nowhere the name of your case in the messages. Or is the name of your directory OrthoOpt? Than you should have inside the files OrthoOpt.struct and so on ... Could you please send me your pre-initialized case directory in a .tar archive (.tar.gz)? I try it. Yes, you are right, you do not have to modify the file compute.job, in default the scripts together use 3 x 5 = 15 processors. Tomas
Thank you very much Prof. Tomas for letting me the nice tool. I tried the OrthOpt script as usual as suggested "source volumeOrtho" in a pre-initialized case directory on a i3 Laptop with Wien2k_17.1. It showed me several errors on screen (just copying few error messages while the optimization process is still running): ------------------------------ beforeCompass N says it has been already computed rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory position NE is A = 33.0 B = 0.5 energy NE is parent directory: /home/bhamu/wien_work/palmexOrthOptA1.00 beforeCompass NE says it will be computed soon rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory position E is A = 33.0 B = 0.0 energy E is parent directory: /home/bhamu/wien_work/palmexOrthOptA1.00 beforeCompass E says it will be computed soon rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory position SE is A = 33.0 B = -0.5 energy SE is parent directory: /home/bhamu/wien_work/palmexOrthOptA1.00 beforeCompass SE says it will be computed soon rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory position S is A = 32.5 B = -0.5 energy S is beforeCompass S says it has been already computed rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory stop error cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt position SW is A = 32.0 B = -0.5 energy SW is beforeCompass SW says it has been already computed rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory position W is A = 32.0 B = 0.0 energy W is beforeCompass W says it has been already computed rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt position NW is A = 32.0 B = 0.5 energy in SE : stop error stop error cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt energy in E : stop error cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt energy in SE : stop error cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt energy in NE : ---------------------------------------------- In addition to above, it is mentioned in "compute.job" that the script will use 15 core by default. with below statements: # If you want some more parallelization then mind that the number of # processors increases as 15, 30, 45, 60 and so on #cat .machines + #1:${HOSTNAME}:1 #+ # The + sign must be at the very beginning of the line So does it mean that we do not need to modify anything if we want to use only 15 cores in main cluster job file provided that the core must be greater then 15 in cluster job file? Suppose in my cluster job file I specify 16 cores and then the "source volumeOrtho" should use 15 cores. Is it? What about if we use 30 cores? how to change above lines in "compute.job" to use 30 cores? Kind regards Bhamu Dear Bhamu, There is an alternative way. You may use the OrthoOpt package available at http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/ It proceeds in a similar way Stefaan has suggested in previous mail copied below. It first fixes the volume and finds a minimum energy depending on two variables: c/a and b/a. Then, it moves to the next volume and so on until it reaches minimum volume. HTH Tomas _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html